液态金属凝固过程分子动力学模拟的并行算法研究  

On the Parallel Algorithm of Molecular Dynamics Simulation for Solidification Processes of Liquid Metals

作　　者：董科军[1] 刘让苏[1] 郑采星[1] 胡庆丰[2] 何新芳[2] 

机构地区：[1]湖南大学应用物理系 [2]国防科技大学

出　　处：《计算机工程与科学》2000年第3期45-47,51,共4页Computer Engineering & Science

基　　金：国家自然科学基金资助项目 !( 5 98710 16)

摘　　要：本文对原来只适用于在微机上对由 50 0～ 1 0 0 0个液态金属原子组成的小系统的凝固过程进行分子动力学模拟研究的串行计算程序作了深入分析 ,并进一步将其改造成为可以在并行处理系统上对由 50 0 0 0～ 1 0 0 0 0 0个以上原子组成的大系统的凝固过程进行分子动力学模拟研究的并行计算程序。这样 ,将使模拟研究的系统可容纳的原子数扩大 1 0 0倍以上 。In this paper,an in depth a nalysis is made for the serial arithmeti c program that only adapts to the molecu lar dynamics(MD) simulation of solidific ation processes of a small system consis ting of 500～1000 atoms of liquid m etals on a microcomputer,and a further reform of the program is made in order to make it a parallel arithmetic program that a dapts to the molecular dynamics (MD) sim ulation of a large system consisting of 50000～100000 atoms of liquid metals on a parallel processing system.Thus,the numb er of atoms in the system for simulation study can be increased by more than 100 times,the results of the simulation stu dy will be closer to the real situat ion.

关 键 词：分子动力学 并行算法 液态金属 凝固过程 

分 类 号：O522.2[理学—高压高温物理] TP391.9[理学—物理]